Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Comparisons > Vibrations > Vibrations |
Calculated |   | Experimental | |||||||
---|---|---|---|---|---|---|---|---|---|
Mode Number | Symmetry | Frequency | Scaled Frequency |
Harm. diff |
Fund. diff |
Symmetry | Harmonic Frequency |
Fundamental Frequency |
Comment |
1 | A1' | 685 | 671 | -63 | A1' | 734 | |||
2 | A1' | 668 | 655 | 11 | A1' | 644 | |||
3 | A2" | 798 | 781 | -6 | A2" | 787 | |||
4 | A2" | 341 | 334 | -66 | A2" | 400 | |||
5 | E' | 808 | 792 | -19 | E' | 811 | |||
6 | E' | 307 | 301 | -71 | E' | 372 | |||
7 | E' | 124 | 121 | -2 | E' | 123 | |||
8 | E" | 319 | 313 | -73 | E" | 386 |
See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.